N-[2-(4-methoxyphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 213845
• Molecular Formular: C26H29NO5
• Molecular Mass: 435.51216
• Monoisotopic Mass: 435.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C26H29NO5/c1-16-20-13-18-9-11-26(2,3)32-22(18)15-23(20)31-25(29)21(16)14-24(28)27-12-10-17-5-7-19(30-4)8-6-17/h5-8,13,15H,9-12,14H2,1-4H3,(H,27,28)
• InChIKey: YBBGZZLJJGFALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164269755
• PubChem CID: 4869024

CALCULATED PROPERTIES

• Acid pKa: 14.713727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8987658
• LogD (pH = 7.4): 3.8987658
• Log P: 3.8987658
• Molar Refractivity: 122.4346 cm^3
• Polarizability: 47.302048 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds